(2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid

C20H22ClNO7 — CID 66673114

IUPAC(2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid
SMILESC[C@](N)(CO)CCc1ccc(C#CCOc2ccc(Cl)cc2)o1.O=C(O)C(=O)O
InChIInChI=1S/C18H20ClNO3.C2H2O4/c1-18(20,13-21)11-10-17-9-8-16(23-17)3-2-12-22-15-6-4-14(19)5-7-15;3-1(4)2(5)6/h4-9,21H,10-13,20H2,1H3;(H,3,4)(H,5,6)/t18-;/m1./s1
InChIKeyAMMLLNHOAPQOHX-GMUIIQOCSA-N
MW423.85 g/mol
LogP2.16
Rot. Bonds6

About (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid

(2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid (PubChem CID 66673114) has the molecular formula C20H22ClNO7 and a molecular weight of 423.85 g/mol. Its IUPAC name is (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid
PubChem CID66673114
Molecular FormulaC20H22ClNO7
Molecular Weight423.85 g/mol
Exact Mass423.11
IUPAC Name(2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid
SMILESC[C@](N)(CO)CCc1ccc(C#CCOc2ccc(Cl)cc2)o1.O=C(O)C(=O)O
InChIInChI=1S/C18H20ClNO3.C2H2O4/c1-18(20,13-21)11-10-17-9-8-16(23-17)3-2-12-22-15-6-4-14(19)5-7-15;3-1(4)2(5)6/h4-9,21H,10-13,20H2,1H3;(H,3,4)(H,5,6)/t18-;/m1./s1
InChIKeyAMMLLNHOAPQOHX-GMUIIQOCSA-N
XLogP2.16
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate
CID 66673234
2-amino-4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-methylbutan-1-ol
CID 66768430
2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279844
4-(4-chlorophenoxy)-N-(2-methoxyethyl)but-2-yn-1-amine;oxalic acid
CID 2961674
[2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate
CID 23031372
N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid
CID 2961140
1-but-2-ynoxy-4-chlorobenzene
CID 64765646
1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid
CID 2961115
(2R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-methylbutan-1-ol
CID 134817265
(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol
CID 22279654
2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol
CID 22279917

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid?
The IUPAC name of (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid (CID 66673114) is (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid.
What is the SMILES notation for (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid?
The canonical SMILES for (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid is C[C@](N)(CO)CCc1ccc(C#CCOc2ccc(Cl)cc2)o1.O=C(O)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid?
The InChIKey is AMMLLNHOAPQOHX-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H20ClNO3.C2H2O4/c1-18(20,13-21)11-10-17-9-8-16(23-17)3-2-12-22-15-6-4-14(19)5-7-15;3-1(4)2(5)6/h4-9,21H,10-13,20H2,1H3;(H,3,4)(H,5,6)/t18-;/m1./s1.
What are the key properties of (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid?
(2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid has a molecular weight of 423.85 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[5-[3-(4-chlorophenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid is sourced from PubChem (CID 66673114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).